Download all files (5.48KB)

コレクション

引用

説明:

The dataset provides the calculated crystal structures of Formamidinium–lead–chloride–dimethyl sulfoxide solvate, FAPbCl3–DMSO, and related compounds (CsPbCl3-DMSO, CsPbCl3, CsCl, DMSO-lattice, FAPbCl3, FACl, PbCl2) listed in Table 3 of https://doi.org/10.1039/D2CE00889K.

説明:

The reproduction of the refined crystal structures was examined by total-energy calculations using DFT method. The total energy calculations were performed using a plane-wave-based pseudo-potential method implemented in the CASTEP code, which is included in the Materials Studio Package (Dassault Systèmes, Tokyo, Japan). Norm-conserved pseudopotentials were generated using the CASTEP code, and a generalized gradient approximation optimized for solids, referred to as PBESol, was adopted as the exchange-correlation functional for self-consistent total energy calculations. The plane-wave cut-off energy was set to 1050 eV, and two sampling points on a Monkhorst–Pack grid were used for k-point sampling. In order to achieve efficient conversion of self-consistent field calculations, ensemble DFT was applied. Structural optimization was performed with the Broyden–Fletcher–Goldfarb–Shanno scheme. Convergence of the energy minimization and structural relaxation was judged with following tolerances: tolerance for electronic energy mineralization was set to 5.0×10-7 eV per atom, energy tolerance for structural optimization to 5.0×10-6 eV per atom, force tolerance to 0.01 eV/Å, stress tolerance to 0.02 GPa, and atomic displacement tolerance to 5.0×10-4 Å.

データの性質: simulation

権利情報:

キーワード: hybrid halide, formamidinium, dimethyl sulfoxide (DMSO), lead halide

刊行年月日: 2022-11-03

出版者: Royal Society of Chemistry

掲載誌:

• CRYSTENGCOMM (ISSN: 14668033) vol. 24 issue. 45 p. 7996-8004

研究助成金:

• MEXT JPMXP0112101001 (Elements Strategy Initiative to Form Core Research Center for Electronic Materials: Tokodai Institute of Elements Strategy)
• JSPS 21K04646 (結晶構造の対称性に着目した有機ー無機ハイブリッドハライド結晶の合成と機能探索)

原稿種別: 論文以外のデータ

MDR DOI: https://doi.org/10.48505/nims.3849

公開URL: https://doi.org/10.1039/D2CE00889K

関連資料:

その他の識別子:

連絡先:

更新時刻: 2024-01-05 22:13:14 +0900

MDRでの公開時刻: 2023-02-01 09:42:52 +0900